4-{6-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 528791
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCOCC2)nc(Oc2c(cc(CN3CCCC3)cc2)C)cnc1
• Canonical SMILES: Cc1cc(ccc1Oc1cncc(n1)C(=O)N1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-16-12-17(15-24-6-2-3-7-24)4-5-19(16)28-20-14-22-13-18(23-20)21(26)25-8-10-27-11-9-25/h4-5,12-14H,2-3,6-11,15H2,1H3
• InChIKey: PZUYFRHDRPBREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{6-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carbonyl}morpholine
• 别名: 4-({6-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazin-2-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2418921
• LogD (pH = 7.4): 0.3519123
• Log P: 1.9586036
• 摩尔折射率: 106.9977 cm^3
• 极化性: 40.815346 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.72
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5